4-formyloxypentan-2-yl formate

C7H12O4 — CID 123880614

IUPAC4-formyloxypentan-2-yl formate
SMILESCC(CC(C)OC=O)OC=O
InChIInChI=1S/C7H12O4/c1-6(10-4-8)3-7(2)11-5-9/h4-7H,3H2,1-2H3
InChIKeyVWPVRNMQJYCBFU-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds6

About 4-formyloxypentan-2-yl formate

4-formyloxypentan-2-yl formate (PubChem CID 123880614) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-formyloxypentan-2-yl formate.

Molecular Properties

Compound Name4-formyloxypentan-2-yl formate
PubChem CID123880614
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-formyloxypentan-2-yl formate
SMILESCC(CC(C)OC=O)OC=O
InChIInChI=1S/C7H12O4/c1-6(10-4-8)3-7(2)11-5-9/h4-7H,3H2,1-2H3
InChIKeyVWPVRNMQJYCBFU-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyloxypentan-2-yl formate?
The IUPAC name of 4-formyloxypentan-2-yl formate (CID 123880614) is 4-formyloxypentan-2-yl formate.
What is the SMILES notation for 4-formyloxypentan-2-yl formate?
The canonical SMILES for 4-formyloxypentan-2-yl formate is CC(CC(C)OC=O)OC=O.
What is the InChIKey of 4-formyloxypentan-2-yl formate?
The InChIKey is VWPVRNMQJYCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(10-4-8)3-7(2)11-5-9/h4-7H,3H2,1-2H3.
What are the key properties of 4-formyloxypentan-2-yl formate?
4-formyloxypentan-2-yl formate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxypentan-2-yl formate is sourced from PubChem (CID 123880614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).